REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1sri_1_B DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.389 177.584 -0.325 0.000 1.274 13 A CA 0.000 51.922 52.037 -0.192 0.000 0.836 13 A CB 0.000 19.030 19.000 0.051 0.000 0.831 14 E N 0.250 120.319 120.200 -0.218 0.000 2.132 14 E HA -0.342 4.022 4.350 0.024 0.000 0.218 14 E C 2.024 178.505 176.600 -0.198 0.000 1.058 14 E CA 3.028 59.288 56.400 -0.232 0.000 0.882 14 E CB -0.370 29.329 29.700 -0.001 0.000 0.774 14 E HN 0.837 nan 8.360 nan 0.000 0.467 15 A N 0.413 123.169 122.820 -0.108 0.000 1.849 15 A HA -0.178 4.157 4.320 0.024 0.000 0.217 15 A C 2.518 180.040 177.584 -0.103 0.000 1.202 15 A CA 2.422 54.411 52.037 -0.079 0.000 0.629 15 A CB -1.689 17.294 19.000 -0.029 0.000 0.834 15 A HN 0.529 nan 8.150 nan 0.000 0.447 16 G N -0.206 108.533 108.800 -0.102 0.000 2.476 16 G HA2 -0.243 3.731 3.960 0.024 0.000 0.218 16 G HA3 -0.243 3.731 3.960 0.024 0.000 0.218 16 G C 1.528 176.308 174.900 -0.200 0.000 1.164 16 G CA 1.335 46.395 45.100 -0.067 0.000 0.768 16 G HN 0.515 nan 8.290 nan 0.000 0.560 17 I N 0.792 121.053 120.570 -0.515 0.000 2.353 17 I HA -0.045 4.139 4.170 0.024 0.000 0.248 17 I C 1.060 177.113 176.117 -0.107 0.000 1.119 17 I CA 0.336 61.394 61.300 -0.404 0.000 1.417 17 I CB -0.706 36.863 38.000 -0.719 0.000 1.078 17 I HN -0.041 nan 8.210 nan 0.000 0.421 18 T N 1.986 116.417 114.554 -0.204 0.000 2.908 18 T HA 0.400 4.764 4.350 0.024 0.000 0.301 18 T C 0.315 174.914 174.700 -0.168 0.000 1.019 18 T CA 0.717 62.704 62.100 -0.189 0.000 1.152 18 T CB 0.593 69.357 68.868 -0.174 0.000 0.966 18 T HN 0.670 nan 8.240 nan 0.000 0.540 19 G N 2.273 110.938 108.800 -0.225 0.000 2.352 19 G HA2 0.345 4.319 3.960 0.024 0.000 0.283 19 G HA3 0.345 4.319 3.960 0.024 0.000 0.283 19 G C -1.089 173.576 174.900 -0.391 0.000 1.308 19 G CA -0.938 43.963 45.100 -0.332 0.000 0.892 19 G HN 0.639 nan 8.290 nan 0.000 0.504 20 T N 0.775 115.045 114.554 -0.474 0.000 2.771 20 T HA 0.619 4.983 4.350 0.024 0.000 0.281 20 T C -1.109 173.246 174.700 -0.575 0.000 0.982 20 T CA 0.139 61.972 62.100 -0.445 0.000 0.978 20 T CB 0.806 69.469 68.868 -0.341 0.000 0.930 20 T HN 0.440 nan 8.240 nan 0.000 0.447 21 W N 1.799 122.820 121.300 -0.466 0.000 2.799 21 W HA 0.685 5.354 4.660 0.015 0.000 0.349 21 W C -1.085 175.235 176.519 -0.332 0.000 1.100 21 W CA -0.899 56.331 57.345 -0.193 0.000 1.174 21 W CB 1.225 30.735 29.460 0.084 0.000 1.427 21 W HN 0.539 nan 8.180 nan 0.000 0.547 22 Y N 1.762 122.404 120.300 0.569 0.000 2.477 22 Y HA 0.282 4.846 4.550 0.023 0.000 0.347 22 Y C 0.408 176.495 175.900 0.312 0.000 0.981 22 Y CA -1.295 57.032 58.100 0.378 0.000 1.033 22 Y CB 1.383 39.953 38.460 0.183 0.000 1.245 22 Y HN 0.429 nan 8.280 nan 0.000 0.455 23 N N 0.660 119.477 118.700 0.195 0.000 2.538 23 N HA 0.072 4.827 4.740 0.024 0.000 0.292 23 N C 0.844 176.360 175.510 0.009 0.000 1.262 23 N CA -0.617 52.298 53.050 -0.224 0.000 0.976 23 N CB 0.358 38.455 38.487 -0.651 0.000 1.161 23 N HN 0.652 nan 8.380 nan 0.000 0.598 24 Q N -0.300 119.480 119.800 -0.034 0.000 2.291 24 Q HA -0.054 4.301 4.340 0.024 0.000 0.205 24 Q C 1.239 177.260 176.000 0.035 0.000 0.970 24 Q CA 1.427 57.244 55.803 0.023 0.000 0.876 24 Q CB -0.640 28.113 28.738 0.025 0.000 0.935 24 Q HN 0.743 nan 8.270 nan 0.000 0.455 25 L N -0.301 120.947 121.223 0.041 0.000 2.509 25 L HA 0.239 4.593 4.340 0.024 0.000 0.222 25 L C 1.263 178.174 176.870 0.067 0.000 1.123 25 L CA 0.494 55.365 54.840 0.052 0.000 0.856 25 L CB -0.155 41.940 42.059 0.059 0.000 0.985 25 L HN 0.465 nan 8.230 nan 0.000 0.456 26 G N -0.575 108.282 108.800 0.095 0.000 2.144 26 G HA2 -0.241 3.734 3.960 0.024 0.000 0.218 26 G HA3 -0.241 3.734 3.960 0.024 0.000 0.218 26 G C 0.277 175.279 174.900 0.170 0.000 0.988 26 G CA 0.129 45.303 45.100 0.124 0.000 0.659 26 G HN 0.266 nan 8.290 nan 0.000 0.522 27 S N 0.380 116.176 115.700 0.159 0.000 2.593 27 S HA 0.600 5.084 4.470 0.024 0.000 0.269 27 S C 0.483 175.129 174.600 0.076 0.000 1.334 27 S CA 0.617 58.876 58.200 0.099 0.000 1.015 27 S CB 1.247 64.534 63.200 0.146 0.000 0.912 27 S HN 0.459 nan 8.310 nan 0.000 0.541 28 T N 2.827 117.315 114.554 -0.109 0.000 2.807 28 T HA 0.501 4.865 4.350 0.024 0.000 0.279 28 T C -1.131 173.390 174.700 -0.298 0.000 0.993 28 T CA -0.337 61.667 62.100 -0.161 0.000 0.970 28 T CB 0.609 69.428 68.868 -0.081 0.000 0.950 28 T HN 0.429 nan 8.240 nan 0.000 0.441 29 F N 4.535 124.246 119.950 -0.399 0.000 2.445 29 F HA 0.626 5.166 4.527 0.021 0.000 0.348 29 F C -1.348 174.277 175.800 -0.292 0.000 1.125 29 F CA -1.884 55.875 58.000 -0.403 0.000 0.983 29 F CB 0.411 39.111 39.000 -0.500 0.000 1.198 29 F HN 0.444 nan 8.300 nan 0.000 0.436 30 I N 7.676 128.045 120.570 -0.336 0.000 2.307 30 I HA 0.437 4.621 4.170 0.024 0.000 0.289 30 I C -0.753 175.037 176.117 -0.546 0.000 1.021 30 I CA -0.897 60.165 61.300 -0.395 0.000 1.224 30 I CB 1.346 39.209 38.000 -0.227 0.000 1.376 30 I HN 0.424 nan 8.210 nan 0.000 0.470 31 V N 5.505 125.012 119.914 -0.678 0.000 2.914 31 V HA 0.570 4.705 4.120 0.024 0.000 0.314 31 V C -0.389 175.465 176.094 -0.400 0.000 1.084 31 V CA -0.073 61.834 62.300 -0.654 0.000 0.963 31 V CB 2.757 33.879 31.823 -1.168 0.000 1.025 31 V HN 0.723 nan 8.190 nan 0.000 0.432 32 T N 4.904 119.276 114.554 -0.303 0.000 2.812 32 T HA 0.693 5.057 4.350 0.024 0.000 0.282 32 T C -0.386 174.196 174.700 -0.195 0.000 0.990 32 T CA -0.002 61.971 62.100 -0.212 0.000 0.960 32 T CB 1.334 70.119 68.868 -0.138 0.000 0.948 32 T HN 1.047 nan 8.240 nan 0.000 0.438 33 A N 2.913 125.607 122.820 -0.210 0.000 2.260 33 A HA 0.730 5.064 4.320 0.024 0.000 0.312 33 A C 0.785 178.373 177.584 0.006 0.000 1.321 33 A CA -0.617 51.301 52.037 -0.197 0.000 0.928 33 A CB 0.179 18.859 19.000 -0.533 0.000 1.158 33 A HN 0.920 nan 8.150 nan 0.000 0.542 34 G N 0.578 109.457 108.800 0.132 0.000 2.539 34 G HA2 0.469 4.443 3.960 0.024 0.000 0.258 34 G HA3 0.469 4.443 3.960 0.024 0.000 0.258 34 G C 1.058 176.054 174.900 0.162 0.000 1.202 34 G CA 0.112 45.276 45.100 0.108 0.000 0.851 34 G HN 1.272 nan 8.290 nan 0.000 0.556 35 A N 0.760 123.626 122.820 0.078 0.000 2.019 35 A HA -0.076 4.258 4.320 0.024 0.000 0.219 35 A C 1.919 179.508 177.584 0.009 0.000 1.164 35 A CA 2.070 54.143 52.037 0.061 0.000 0.644 35 A CB -0.217 18.800 19.000 0.028 0.000 0.805 35 A HN 0.667 nan 8.150 nan 0.000 0.449 36 D N -2.447 117.943 120.400 -0.018 0.000 2.355 36 D HA 0.242 4.896 4.640 0.024 0.000 0.218 36 D C 1.198 177.407 176.300 -0.151 0.000 1.004 36 D CA 1.118 55.080 54.000 -0.064 0.000 0.880 36 D CB -0.365 40.418 40.800 -0.029 0.000 0.911 36 D HN 0.791 nan 8.370 nan 0.000 0.528 37 G N -0.439 108.219 108.800 -0.237 0.000 2.192 37 G HA2 -0.022 3.952 3.960 0.024 0.000 0.193 37 G HA3 -0.022 3.952 3.960 0.024 0.000 0.193 37 G C 0.373 175.225 174.900 -0.080 0.000 0.999 37 G CA 0.030 44.841 45.100 -0.482 0.000 0.659 37 G HN 0.734 nan 8.290 nan 0.000 0.503 38 A N 0.321 123.191 122.820 0.082 0.000 2.316 38 A HA 0.827 5.161 4.320 0.024 0.000 0.284 38 A C 0.089 177.792 177.584 0.199 0.000 1.115 38 A CA -0.069 52.044 52.037 0.126 0.000 0.812 38 A CB 0.633 19.671 19.000 0.064 0.000 1.064 38 A HN 0.771 nan 8.150 nan 0.000 0.489 39 L N 1.692 122.998 121.223 0.138 0.000 2.365 39 L HA 0.667 5.021 4.340 0.024 0.000 0.273 39 L C -0.066 176.803 176.870 -0.001 0.000 1.000 39 L CA -0.454 54.410 54.840 0.039 0.000 0.819 39 L CB 2.390 44.483 42.059 0.057 0.000 1.284 39 L HN 0.947 nan 8.230 nan 0.000 0.418 40 T N -0.672 113.843 114.554 -0.065 0.000 2.916 40 T HA 0.911 5.276 4.350 0.024 0.000 0.305 40 T C -0.308 174.322 174.700 -0.118 0.000 1.119 40 T CA -0.334 61.733 62.100 -0.056 0.000 1.008 40 T CB 2.587 71.434 68.868 -0.035 0.000 1.129 40 T HN 0.951 nan 8.240 nan 0.000 0.480 41 G N 0.929 109.678 108.800 -0.085 0.000 2.360 41 G HA2 0.578 4.553 3.960 0.024 0.000 0.276 41 G HA3 0.578 4.553 3.960 0.024 0.000 0.276 41 G C -0.900 173.977 174.900 -0.038 0.000 1.256 41 G CA -0.072 44.958 45.100 -0.117 0.000 0.890 41 G HN 1.615 nan 8.290 nan 0.000 0.486 42 T N -2.689 111.846 114.554 -0.033 0.000 2.903 42 T HA 0.705 5.070 4.350 0.024 0.000 0.299 42 T C -1.636 173.157 174.700 0.156 0.000 1.093 42 T CA -0.629 61.510 62.100 0.066 0.000 1.002 42 T CB 2.496 71.385 68.868 0.035 0.000 1.127 42 T HN 1.136 nan 8.240 nan 0.000 0.488 43 Y N 0.432 120.807 120.300 0.126 0.000 2.391 43 Y HA 0.590 5.154 4.550 0.023 0.000 0.341 43 Y C -0.469 175.623 175.900 0.319 0.000 0.965 43 Y CA -0.768 57.453 58.100 0.201 0.000 1.067 43 Y CB 1.957 40.520 38.460 0.172 0.000 1.199 43 Y HN 0.964 nan 8.280 nan 0.000 0.450 44 E N 4.007 124.232 120.200 0.042 0.000 2.185 44 E HA 0.367 4.731 4.350 0.024 0.000 0.261 44 E C -1.432 175.289 176.600 0.203 0.000 0.879 44 E CA -0.517 56.016 56.400 0.221 0.000 0.756 44 E CB 1.323 31.081 29.700 0.097 0.000 1.152 44 E HN 0.539 nan 8.360 nan 0.000 0.416 45 S N 2.773 118.743 115.700 0.450 0.000 2.554 45 S HA 0.484 4.968 4.470 0.024 0.000 0.278 45 S C 0.675 175.380 174.600 0.175 0.000 1.242 45 S CA 0.119 58.536 58.200 0.361 0.000 1.051 45 S CB 1.354 64.723 63.200 0.281 0.000 0.986 45 S HN 0.653 nan 8.310 nan 0.000 0.502 46 A N 3.892 126.789 122.820 0.129 0.000 2.132 46 A HA 0.375 4.710 4.320 0.024 0.000 0.213 46 A C 0.744 178.344 177.584 0.027 0.000 1.154 46 A CA 0.845 52.926 52.037 0.073 0.000 0.753 46 A CB -0.329 18.715 19.000 0.073 0.000 0.826 46 A HN 1.163 nan 8.150 nan 0.000 0.469 47 V N -5.440 114.469 119.914 -0.008 0.000 3.141 47 V HA 0.895 5.029 4.120 0.024 0.000 0.312 47 V C 0.298 176.293 176.094 -0.166 0.000 1.157 47 V CA -0.415 61.844 62.300 -0.068 0.000 1.041 47 V CB 0.732 32.517 31.823 -0.064 0.000 1.071 47 V HN 1.894 nan 8.190 nan 0.000 0.441 48 G N 1.118 109.819 108.800 -0.164 0.000 2.728 48 G HA2 -0.240 3.735 3.960 0.024 0.000 0.294 48 G HA3 -0.240 3.735 3.960 0.024 0.000 0.294 48 G C -0.152 174.639 174.900 -0.182 0.000 1.342 48 G CA 0.129 45.087 45.100 -0.236 0.000 0.866 48 G HN 1.703 nan 8.290 nan 0.000 0.534 49 N N 0.906 119.483 118.700 -0.206 0.000 3.178 49 N HA 0.477 5.232 4.740 0.024 0.000 0.300 49 N C 0.175 175.637 175.510 -0.080 0.000 1.242 49 N CA 0.435 53.417 53.050 -0.112 0.000 1.192 49 N CB -0.498 37.923 38.487 -0.110 0.000 1.463 49 N HN 1.174 nan 8.380 nan 0.000 0.539 50 A N 2.209 125.016 122.820 -0.022 0.000 2.549 50 A HA 0.504 4.838 4.320 0.024 0.000 0.297 50 A C -1.359 176.362 177.584 0.228 0.000 1.061 50 A CA -0.779 51.360 52.037 0.170 0.000 0.690 50 A CB 1.430 20.465 19.000 0.058 0.000 1.287 50 A HN 0.617 nan 8.150 nan 0.000 0.402 51 E N 0.936 121.343 120.200 0.345 0.000 2.311 51 E HA 0.637 5.001 4.350 0.024 0.000 0.281 51 E C -0.331 176.277 176.600 0.013 0.000 0.905 51 E CA -0.143 56.334 56.400 0.130 0.000 0.778 51 E CB 1.444 31.154 29.700 0.018 0.000 1.240 51 E HN 1.870 nan 8.360 nan 0.000 0.410 52 S N 1.472 117.158 115.700 -0.022 0.000 3.949 52 S HA -0.151 4.333 4.470 0.024 0.000 0.637 52 S C -0.791 173.777 174.600 -0.053 0.000 1.767 52 S CA 0.079 58.209 58.200 -0.116 0.000 1.963 52 S CB -0.297 62.732 63.200 -0.285 0.000 0.329 52 S HN 0.722 nan 8.310 nan 0.000 1.760 53 R N 0.022 120.443 120.500 -0.132 0.000 2.536 53 R HA 0.663 5.017 4.340 0.024 0.000 0.279 53 R C -1.159 174.976 176.300 -0.274 0.000 1.001 53 R CA -0.332 55.741 56.100 -0.045 0.000 1.027 53 R CB 0.720 31.024 30.300 0.007 0.000 1.096 53 R HN 0.536 nan 8.270 nan 0.000 0.502 54 Y N -0.714 119.690 120.300 0.173 0.000 2.545 54 Y HA 0.279 4.843 4.550 0.024 0.000 0.348 54 Y C 0.088 176.022 175.900 0.057 0.000 1.002 54 Y CA -1.005 57.158 58.100 0.104 0.000 1.039 54 Y CB 1.711 40.200 38.460 0.049 0.000 1.271 54 Y HN 0.168 nan 8.280 nan 0.000 0.467 55 V N 4.063 124.070 119.914 0.155 0.000 2.686 55 V HA 0.322 4.456 4.120 0.024 0.000 0.295 55 V C -0.288 175.850 176.094 0.074 0.000 1.055 55 V CA -0.280 62.072 62.300 0.086 0.000 1.050 55 V CB 0.812 32.667 31.823 0.053 0.000 0.984 55 V HN 0.579 nan 8.190 nan 0.000 0.482 56 L N 2.590 123.857 121.223 0.073 0.000 2.350 56 L HA 1.004 5.358 4.340 0.024 0.000 0.260 56 L C -0.495 176.421 176.870 0.077 0.000 1.015 56 L CA -0.265 54.632 54.840 0.095 0.000 0.821 56 L CB 2.343 44.483 42.059 0.136 0.000 1.370 56 L HN 0.533 nan 8.230 nan 0.000 0.416 57 T N 0.073 114.698 114.554 0.119 0.000 2.933 57 T HA 0.886 5.250 4.350 0.024 0.000 0.305 57 T C -0.522 174.285 174.700 0.179 0.000 1.092 57 T CA 0.186 62.349 62.100 0.106 0.000 1.008 57 T CB 1.393 70.304 68.868 0.071 0.000 1.102 57 T HN 1.339 nan 8.240 nan 0.000 0.469 58 G N 2.777 111.680 108.800 0.171 0.000 2.706 58 G HA2 0.753 4.727 3.960 0.024 0.000 0.307 58 G HA3 0.753 4.727 3.960 0.024 0.000 0.307 58 G C -1.938 173.075 174.900 0.187 0.000 1.307 58 G CA -0.760 44.477 45.100 0.228 0.000 0.790 58 G HN 0.702 nan 8.290 nan 0.000 0.503 59 R N -1.276 119.354 120.500 0.215 0.000 2.774 59 R HA 0.616 4.971 4.340 0.024 0.000 0.272 59 R C -1.682 174.781 176.300 0.272 0.000 1.000 59 R CA -0.682 55.529 56.100 0.186 0.000 0.906 59 R CB 1.616 31.973 30.300 0.095 0.000 1.227 59 R HN 0.919 nan 8.270 nan 0.000 0.468 60 Y N -2.269 118.064 120.300 0.055 0.000 2.638 60 Y HA 0.440 5.006 4.550 0.025 0.000 0.335 60 Y C -0.999 174.924 175.900 0.039 0.000 1.155 60 Y CA -1.526 56.607 58.100 0.054 0.000 1.046 60 Y CB 1.098 39.579 38.460 0.035 0.000 1.303 60 Y HN 0.432 nan 8.280 nan 0.000 0.460 61 D N 1.433 121.853 120.400 0.033 0.000 2.344 61 D HA 0.155 4.809 4.640 0.024 0.000 0.253 61 D C 0.632 176.838 176.300 -0.156 0.000 1.255 61 D CA 0.431 54.385 54.000 -0.077 0.000 0.894 61 D CB 0.980 41.814 40.800 0.056 0.000 1.067 61 D HN 0.680 nan 8.370 nan 0.000 0.492 62 S N 2.296 117.759 115.700 -0.395 0.000 2.603 62 S HA 0.247 4.731 4.470 0.024 0.000 0.220 62 S C 0.774 175.342 174.600 -0.053 0.000 0.967 62 S CA -0.140 57.888 58.200 -0.288 0.000 0.920 62 S CB 0.247 63.220 63.200 -0.378 0.000 0.773 62 S HN 0.477 nan 8.310 nan 0.000 0.529 63 A N 2.289 125.095 122.820 -0.024 0.000 3.409 63 A HA 0.560 4.894 4.320 0.024 0.000 0.282 63 A C -2.669 174.936 177.584 0.035 0.000 1.064 63 A CA -1.191 50.854 52.037 0.014 0.000 0.889 63 A CB 0.359 19.356 19.000 -0.006 0.000 1.251 63 A HN 0.342 nan 8.150 nan 0.000 0.538 64 P HA 0.408 nan 4.420 nan 0.000 0.271 64 P C 0.424 177.761 177.300 0.062 0.000 1.244 64 P CA 0.032 63.179 63.100 0.079 0.000 0.793 64 P CB 0.745 32.517 31.700 0.120 0.000 0.984 65 A N 0.892 123.746 122.820 0.057 0.000 2.366 65 A HA 0.343 4.677 4.320 0.024 0.000 0.249 65 A C 1.084 178.698 177.584 0.049 0.000 1.084 65 A CA 0.229 52.294 52.037 0.045 0.000 0.794 65 A CB -0.548 18.476 19.000 0.040 0.000 1.034 65 A HN 0.628 nan 8.150 nan 0.000 0.491 66 T N -1.751 112.826 114.554 0.040 0.000 3.223 66 T HA 0.173 4.538 4.350 0.024 0.000 0.259 66 T C 0.149 174.869 174.700 0.034 0.000 1.015 66 T CA 0.438 62.562 62.100 0.039 0.000 0.908 66 T CB -0.213 68.675 68.868 0.034 0.000 1.054 66 T HN 0.702 nan 8.240 nan 0.000 0.567 67 D N 0.583 121.003 120.400 0.033 0.000 2.349 67 D HA 0.248 4.903 4.640 0.024 0.000 0.214 67 D C 1.578 177.895 176.300 0.029 0.000 1.063 67 D CA 0.286 54.303 54.000 0.028 0.000 0.847 67 D CB -0.405 40.410 40.800 0.025 0.000 0.933 67 D HN 0.499 nan 8.370 nan 0.000 0.513 68 G N -0.450 108.370 108.800 0.034 0.000 2.184 68 G HA2 -0.223 3.751 3.960 0.024 0.000 0.206 68 G HA3 -0.223 3.751 3.960 0.024 0.000 0.206 68 G C 0.306 175.225 174.900 0.033 0.000 0.995 68 G CA 0.066 45.185 45.100 0.031 0.000 0.651 68 G HN 0.375 nan 8.290 nan 0.000 0.511 69 S N 0.304 116.028 115.700 0.040 0.000 2.600 69 S HA 0.589 5.074 4.470 0.024 0.000 0.265 69 S C 1.210 175.843 174.600 0.056 0.000 1.325 69 S CA 0.172 58.398 58.200 0.044 0.000 1.002 69 S CB 1.226 64.455 63.200 0.048 0.000 0.921 69 S HN 1.216 nan 8.310 nan 0.000 0.554 70 G N 0.385 109.220 108.800 0.058 0.000 2.621 70 G HA2 0.418 4.393 3.960 0.024 0.000 0.271 70 G HA3 0.418 4.393 3.960 0.024 0.000 0.271 70 G C -0.720 174.258 174.900 0.130 0.000 1.236 70 G CA -0.431 44.714 45.100 0.076 0.000 0.958 70 G HN 0.569 nan 8.290 nan 0.000 0.512 71 T N 0.764 115.438 114.554 0.200 0.000 2.756 71 T HA 0.554 4.919 4.350 0.024 0.000 0.290 71 T C 0.564 175.394 174.700 0.217 0.000 0.985 71 T CA -0.001 62.240 62.100 0.235 0.000 0.955 71 T CB 1.060 70.139 68.868 0.351 0.000 0.930 71 T HN 0.818 nan 8.240 nan 0.000 0.451 72 A N 3.978 126.901 122.820 0.173 0.000 2.462 72 A HA 0.628 4.962 4.320 0.024 0.000 0.243 72 A C -0.167 177.539 177.584 0.204 0.000 1.076 72 A CA -0.145 51.988 52.037 0.159 0.000 0.773 72 A CB -0.351 18.716 19.000 0.113 0.000 1.010 72 A HN 0.820 nan 8.150 nan 0.000 0.493 73 L N -0.921 120.427 121.223 0.208 0.000 2.720 73 L HA 1.029 5.383 4.340 0.024 0.000 0.261 73 L C -0.179 176.838 176.870 0.245 0.000 1.046 73 L CA 0.001 54.997 54.840 0.259 0.000 0.886 73 L CB 1.193 43.427 42.059 0.292 0.000 1.493 73 L HN 1.292 nan 8.230 nan 0.000 0.407 74 G N -1.293 107.690 108.800 0.304 0.000 2.632 74 G HA2 0.652 4.627 3.960 0.024 0.000 0.292 74 G HA3 0.652 4.627 3.960 0.024 0.000 0.292 74 G C -2.483 172.661 174.900 0.406 0.000 1.465 74 G CA -0.058 45.188 45.100 0.244 0.000 0.824 74 G HN 1.564 nan 8.290 nan 0.000 0.509 75 W N -0.451 120.913 121.300 0.107 0.000 3.066 75 W HA 0.798 5.470 4.660 0.020 0.000 0.330 75 W C -1.070 175.540 176.519 0.151 0.000 1.253 75 W CA -1.169 56.224 57.345 0.081 0.000 1.187 75 W CB 1.024 30.491 29.460 0.012 0.000 1.434 75 W HN 0.624 nan 8.180 nan 0.000 0.572 76 T N 1.567 116.301 114.554 0.300 0.000 2.907 76 T HA 0.675 5.040 4.350 0.024 0.000 0.292 76 T C -1.502 173.277 174.700 0.132 0.000 1.043 76 T CA -0.719 61.463 62.100 0.137 0.000 1.003 76 T CB 1.972 70.867 68.868 0.045 0.000 1.084 76 T HN 0.467 nan 8.240 nan 0.000 0.483 77 V N 1.691 121.566 119.914 -0.065 0.000 2.525 77 V HA 0.711 4.846 4.120 0.024 0.000 0.299 77 V C -0.138 175.590 176.094 -0.610 0.000 1.034 77 V CA -1.010 61.071 62.300 -0.365 0.000 0.863 77 V CB 1.521 32.898 31.823 -0.744 0.000 0.999 77 V HN 1.131 nan 8.190 nan 0.000 0.423 78 A N 3.876 126.450 122.820 -0.410 0.000 2.301 78 A HA 0.588 4.922 4.320 0.024 0.000 0.298 78 A C -0.535 176.804 177.584 -0.407 0.000 1.185 78 A CA -0.378 51.474 52.037 -0.308 0.000 0.830 78 A CB 0.254 19.199 19.000 -0.092 0.000 1.112 78 A HN 0.925 nan 8.150 nan 0.000 0.508 79 W N 2.453 123.687 121.300 -0.110 0.000 1.564 79 W HA 0.346 5.020 4.660 0.022 0.000 0.448 79 W C 0.738 177.269 176.519 0.020 0.000 0.601 79 W CA 0.018 57.208 57.345 -0.258 0.000 2.326 79 W CB 0.104 29.353 29.460 -0.351 0.000 1.355 79 W HN 0.606 nan 8.180 nan 0.000 0.382 80 K N 2.835 123.433 120.400 0.330 0.000 2.471 80 K HA 0.245 4.580 4.320 0.024 0.000 0.252 80 K C -0.352 176.449 176.600 0.336 0.000 0.938 80 K CA -0.501 55.967 56.287 0.301 0.000 0.796 80 K CB 0.854 33.438 32.500 0.141 0.000 1.161 80 K HN 0.177 nan 8.250 nan 0.000 0.425 81 N N 1.721 120.567 118.700 0.244 0.000 3.379 81 N HA 0.159 4.913 4.740 0.024 0.000 0.350 81 N C -0.194 175.310 175.510 -0.010 0.000 1.553 81 N CA -0.704 52.373 53.050 0.045 0.000 0.712 81 N CB -0.058 38.315 38.487 -0.190 0.000 1.880 81 N HN 0.559 nan 8.380 nan 0.000 0.648 82 N N -1.766 116.855 118.700 -0.131 0.000 2.515 82 N HA 0.062 4.817 4.740 0.024 0.000 0.185 82 N C 0.096 175.322 175.510 -0.473 0.000 1.109 82 N CA 0.603 53.455 53.050 -0.330 0.000 0.903 82 N CB -0.107 38.103 38.487 -0.463 0.000 0.969 82 N HN 0.385 nan 8.380 nan 0.000 0.450 83 Y N 0.208 120.501 120.300 -0.012 0.000 2.535 83 Y HA 0.289 4.854 4.550 0.025 0.000 0.266 83 Y C 0.874 176.795 175.900 0.036 0.000 1.088 83 Y CA -0.267 57.837 58.100 0.007 0.000 1.285 83 Y CB 0.527 38.984 38.460 -0.005 0.000 1.166 83 Y HN -0.062 nan 8.280 nan 0.000 0.525 84 R N -0.086 120.537 120.500 0.206 0.000 2.712 84 R HA 0.367 4.722 4.340 0.024 0.000 0.272 84 R C -2.157 174.232 176.300 0.149 0.000 1.032 84 R CA -0.845 55.350 56.100 0.159 0.000 0.874 84 R CB 1.185 31.596 30.300 0.186 0.000 1.256 84 R HN -0.045 nan 8.270 nan 0.000 0.468 85 N N 0.374 119.089 118.700 0.024 0.000 2.533 85 N HA 0.376 5.131 4.740 0.024 0.000 0.289 85 N C -0.644 174.698 175.510 -0.281 0.000 1.103 85 N CA -0.019 52.968 53.050 -0.105 0.000 0.877 85 N CB 2.226 40.569 38.487 -0.241 0.000 1.419 85 N HN 0.719 nan 8.380 nan 0.000 0.517 86 A N 2.242 124.993 122.820 -0.115 0.000 2.251 86 A HA 0.116 4.450 4.320 0.024 0.000 0.209 86 A C 0.038 177.602 177.584 -0.033 0.000 1.187 86 A CA 0.191 52.175 52.037 -0.087 0.000 0.823 86 A CB -0.562 18.410 19.000 -0.047 0.000 0.846 86 A HN 0.811 nan 8.150 nan 0.000 0.486 87 H N 0.332 119.457 119.070 0.092 0.000 2.677 87 H HA -0.149 4.421 4.556 0.024 0.000 0.321 87 H C 0.170 175.535 175.328 0.061 0.000 1.171 87 H CA 0.906 56.993 56.048 0.064 0.000 1.139 87 H CB -2.131 27.653 29.762 0.036 0.000 1.515 87 H HN 0.839 nan 8.280 nan 0.000 0.423 88 S N -1.806 114.004 115.700 0.183 0.000 2.643 88 S HA 0.928 5.412 4.470 0.024 0.000 0.270 88 S C -0.815 173.916 174.600 0.219 0.000 1.166 88 S CA -0.487 57.816 58.200 0.171 0.000 0.815 88 S CB 2.930 66.212 63.200 0.136 0.000 1.139 88 S HN 1.025 nan 8.310 nan 0.000 0.472 89 A N 0.330 123.245 122.820 0.159 0.000 2.574 89 A HA 0.844 5.178 4.320 0.024 0.000 0.297 89 A C -0.711 176.867 177.584 -0.011 0.000 1.062 89 A CA -0.702 51.336 52.037 0.001 0.000 0.686 89 A CB 1.569 20.537 19.000 -0.054 0.000 1.285 89 A HN 0.898 nan 8.150 nan 0.000 0.403 90 T N 1.720 116.187 114.554 -0.145 0.000 2.885 90 T HA 0.760 5.124 4.350 0.024 0.000 0.285 90 T C -0.137 174.303 174.700 -0.433 0.000 1.019 90 T CA -0.077 61.811 62.100 -0.353 0.000 1.010 90 T CB 1.568 70.027 68.868 -0.681 0.000 1.022 90 T HN 1.094 nan 8.240 nan 0.000 0.466 91 T N -0.168 114.130 114.554 -0.427 0.000 2.841 91 T HA 0.629 4.993 4.350 0.024 0.000 0.283 91 T C -1.071 173.383 174.700 -0.411 0.000 1.000 91 T CA -0.878 61.050 62.100 -0.286 0.000 0.977 91 T CB 1.181 69.967 68.868 -0.137 0.000 0.979 91 T HN 0.544 nan 8.240 nan 0.000 0.446 92 W N 1.557 122.473 121.300 -0.640 0.000 2.573 92 W HA 0.607 5.279 4.660 0.020 0.000 0.326 92 W C 0.052 176.271 176.519 -0.499 0.000 1.049 92 W CA -0.869 56.063 57.345 -0.688 0.000 1.220 92 W CB 2.248 30.822 29.460 -1.476 0.000 1.373 92 W HN 0.740 nan 8.180 nan 0.000 0.507 93 S N 1.779 117.455 115.700 -0.039 0.000 2.557 93 S HA 0.876 5.361 4.470 0.024 0.000 0.291 93 S C -0.243 174.398 174.600 0.068 0.000 1.116 93 S CA 0.042 58.249 58.200 0.011 0.000 0.992 93 S CB 1.457 64.660 63.200 0.005 0.000 1.028 93 S HN 0.792 nan 8.310 nan 0.000 0.484 94 G N 2.702 111.567 108.800 0.108 0.000 2.364 94 G HA2 0.498 4.472 3.960 0.024 0.000 0.286 94 G HA3 0.498 4.472 3.960 0.024 0.000 0.286 94 G C -2.112 172.880 174.900 0.153 0.000 1.241 94 G CA -0.546 44.635 45.100 0.134 0.000 0.887 94 G HN 0.942 nan 8.290 nan 0.000 0.484 95 Q N -1.178 118.717 119.800 0.158 0.000 2.345 95 Q HA 0.626 4.980 4.340 0.024 0.000 0.275 95 Q C -1.930 174.174 176.000 0.173 0.000 1.063 95 Q CA -1.048 54.852 55.803 0.162 0.000 0.819 95 Q CB 2.699 31.511 28.738 0.124 0.000 1.356 95 Q HN 0.772 nan 8.270 nan 0.000 0.418 96 Y N 1.838 122.174 120.300 0.060 0.000 2.308 96 Y HA 0.563 5.129 4.550 0.027 0.000 0.329 96 Y C -1.479 174.463 175.900 0.071 0.000 1.111 96 Y CA -0.551 57.564 58.100 0.025 0.000 1.179 96 Y CB 1.425 39.879 38.460 -0.009 0.000 1.201 96 Y HN 0.510 nan 8.280 nan 0.000 0.483 97 V N 7.281 126.837 119.914 -0.597 0.000 2.443 97 V HA 0.549 4.683 4.120 0.024 0.000 0.293 97 V C 0.460 176.128 176.094 -0.709 0.000 1.021 97 V CA -0.300 61.723 62.300 -0.462 0.000 0.848 97 V CB 1.032 32.762 31.823 -0.155 0.000 0.998 97 V HN 1.081 nan 8.190 nan 0.000 0.424 98 G N 2.579 111.002 108.800 -0.630 0.000 2.531 98 G HA2 0.837 4.811 3.960 0.024 0.000 0.281 98 G HA3 0.837 4.811 3.960 0.024 0.000 0.281 98 G C 0.198 175.045 174.900 -0.088 0.000 1.382 98 G CA 0.045 44.942 45.100 -0.338 0.000 1.045 98 G HN 1.516 nan 8.290 nan 0.000 0.533 99 G N -2.755 106.053 108.800 0.015 0.000 2.331 99 G HA2 0.448 4.422 3.960 0.024 0.000 0.402 99 G HA3 0.448 4.422 3.960 0.024 0.000 0.402 99 G C 0.913 175.837 174.900 0.040 0.000 1.275 99 G CA 0.520 45.635 45.100 0.025 0.000 1.003 99 G HN 1.605 nan 8.290 nan 0.000 0.500 100 A N -0.371 122.468 122.820 0.031 0.000 1.917 100 A HA 0.216 4.551 4.320 0.024 0.000 0.219 100 A C 1.320 178.925 177.584 0.034 0.000 1.182 100 A CA 2.552 54.607 52.037 0.029 0.000 0.633 100 A CB -0.553 18.461 19.000 0.023 0.000 0.819 100 A HN 1.635 nan 8.150 nan 0.000 0.448 101 E N -0.629 119.597 120.200 0.043 0.000 3.037 101 E HA 0.651 5.015 4.350 0.024 0.000 0.220 101 E C -0.279 176.377 176.600 0.093 0.000 1.142 101 E CA -0.196 56.241 56.400 0.061 0.000 0.888 101 E CB 0.502 30.237 29.700 0.058 0.000 1.329 101 E HN 0.379 nan 8.360 nan 0.000 0.409 102 A N 3.237 126.132 122.820 0.124 0.000 2.466 102 A HA 0.521 4.855 4.320 0.024 0.000 0.238 102 A C 0.011 177.816 177.584 0.368 0.000 1.074 102 A CA -0.148 52.005 52.037 0.193 0.000 0.774 102 A CB 0.357 19.571 19.000 0.357 0.000 1.015 102 A HN 0.652 nan 8.150 nan 0.000 0.498 103 R N 0.163 120.831 120.500 0.280 0.000 2.710 103 R HA 0.596 4.950 4.340 0.024 0.000 0.270 103 R C -1.727 174.650 176.300 0.128 0.000 1.021 103 R CA -0.735 55.564 56.100 0.331 0.000 0.889 103 R CB 1.728 32.143 30.300 0.192 0.000 1.243 103 R HN 0.593 nan 8.270 nan 0.000 0.464 104 I N 1.852 122.496 120.570 0.124 0.000 2.410 104 I HA 0.293 4.477 4.170 0.024 0.000 0.286 104 I C -0.809 175.469 176.117 0.268 0.000 1.009 104 I CA -0.883 60.476 61.300 0.098 0.000 1.111 104 I CB 1.706 39.654 38.000 -0.086 0.000 1.262 104 I HN 0.325 nan 8.210 nan 0.000 0.443 105 N N 4.945 123.771 118.700 0.209 0.000 2.419 105 N HA 0.505 5.260 4.740 0.024 0.000 0.277 105 N C -0.380 175.273 175.510 0.238 0.000 1.006 105 N CA -0.235 52.944 53.050 0.215 0.000 0.923 105 N CB 2.122 40.691 38.487 0.136 0.000 1.140 105 N HN 0.659 nan 8.380 nan 0.000 0.488 106 T N -1.149 113.585 114.554 0.300 0.000 2.887 106 T HA 0.535 4.900 4.350 0.024 0.000 0.292 106 T C -0.569 174.273 174.700 0.238 0.000 1.087 106 T CA -0.864 61.409 62.100 0.288 0.000 1.009 106 T CB 2.102 71.240 68.868 0.450 0.000 1.203 106 T HN 0.280 nan 8.240 nan 0.000 0.518 107 Q N 0.530 120.415 119.800 0.141 0.000 2.377 107 Q HA 0.575 4.930 4.340 0.024 0.000 0.271 107 Q C -1.220 174.769 176.000 -0.018 0.000 1.077 107 Q CA -1.005 54.798 55.803 -0.001 0.000 0.820 107 Q CB 2.546 31.251 28.738 -0.054 0.000 1.347 107 Q HN 0.837 nan 8.270 nan 0.000 0.444 108 W N 1.745 122.929 121.300 -0.194 0.000 2.962 108 W HA 0.739 5.411 4.660 0.019 0.000 0.341 108 W C -2.086 174.231 176.519 -0.338 0.000 1.155 108 W CA -1.026 56.058 57.345 -0.435 0.000 1.165 108 W CB 0.730 29.654 29.460 -0.893 0.000 1.435 108 W HN 0.436 nan 8.180 nan 0.000 0.546 109 L N 3.593 124.850 121.223 0.057 0.000 2.381 109 L HA 0.415 4.769 4.340 0.024 0.000 0.274 109 L C -1.013 175.890 176.870 0.055 0.000 0.988 109 L CA -0.997 53.874 54.840 0.052 0.000 0.824 109 L CB 1.913 43.944 42.059 -0.047 0.000 1.263 109 L HN 0.272 nan 8.230 nan 0.000 0.410 110 L N 3.134 124.434 121.223 0.128 0.000 2.319 110 L HA 0.591 4.945 4.340 0.024 0.000 0.281 110 L C -0.411 176.462 176.870 0.005 0.000 1.005 110 L CA 0.226 55.069 54.840 0.006 0.000 0.828 110 L CB 1.628 43.670 42.059 -0.030 0.000 1.227 110 L HN 0.462 nan 8.230 nan 0.000 0.415 111 T N 3.440 117.989 114.554 -0.008 0.000 2.771 111 T HA 0.576 4.941 4.350 0.024 0.000 0.281 111 T C -0.029 174.672 174.700 0.003 0.000 0.982 111 T CA -0.353 61.741 62.100 -0.011 0.000 0.978 111 T CB 1.059 69.918 68.868 -0.015 0.000 0.930 111 T HN 0.675 nan 8.240 nan 0.000 0.447 112 S N 1.400 117.092 115.700 -0.013 0.000 2.608 112 S HA 0.668 5.153 4.470 0.024 0.000 0.291 112 S C 0.715 175.318 174.600 0.004 0.000 1.146 112 S CA -0.906 57.298 58.200 0.006 0.000 1.043 112 S CB 1.362 64.551 63.200 -0.018 0.000 1.037 112 S HN 0.889 nan 8.310 nan 0.000 0.520 113 G N 1.640 110.458 108.800 0.029 0.000 2.380 113 G HA2 0.482 4.456 3.960 0.024 0.000 0.262 113 G HA3 0.482 4.456 3.960 0.024 0.000 0.262 113 G C 0.012 174.900 174.900 -0.020 0.000 1.243 113 G CA -0.290 44.812 45.100 0.003 0.000 0.865 113 G HN 0.703 nan 8.290 nan 0.000 0.513 114 T N -1.084 113.451 114.554 -0.032 0.000 2.864 114 T HA 0.750 5.114 4.350 0.024 0.000 0.289 114 T C 0.565 175.247 174.700 -0.030 0.000 1.082 114 T CA -0.197 61.878 62.100 -0.041 0.000 1.009 114 T CB 1.480 70.310 68.868 -0.064 0.000 1.234 114 T HN 0.760 nan 8.240 nan 0.000 0.526 115 T N -0.930 113.609 114.554 -0.025 0.000 2.754 115 T HA 0.330 4.695 4.350 0.024 0.000 0.286 115 T C 1.154 175.857 174.700 0.004 0.000 0.997 115 T CA -0.564 61.530 62.100 -0.009 0.000 0.982 115 T CB 0.386 69.252 68.868 -0.002 0.000 1.027 115 T HN 0.712 nan 8.240 nan 0.000 0.529 116 E N 0.550 120.759 120.200 0.016 0.000 2.110 116 E HA -0.120 4.244 4.350 0.024 0.000 0.193 116 E C 2.386 179.023 176.600 0.061 0.000 0.988 116 E CA 1.121 57.540 56.400 0.032 0.000 0.804 116 E CB -0.454 29.262 29.700 0.027 0.000 0.745 116 E HN 0.794 nan 8.360 nan 0.000 0.458 117 A N 1.659 124.519 122.820 0.066 0.000 2.067 117 A HA -0.118 4.216 4.320 0.024 0.000 0.219 117 A C 1.576 179.263 177.584 0.171 0.000 1.158 117 A CA 1.033 53.137 52.037 0.110 0.000 0.661 117 A CB -0.046 19.005 19.000 0.084 0.000 0.801 117 A HN 0.097 nan 8.150 nan 0.000 0.452 118 N N -0.920 117.822 118.700 0.070 0.000 2.187 118 N HA 0.245 5.000 4.740 0.024 0.000 0.212 118 N C 1.387 176.795 175.510 -0.171 0.000 1.152 118 N CA 0.724 53.741 53.050 -0.055 0.000 0.872 118 N CB 0.233 38.666 38.487 -0.089 0.000 1.025 118 N HN 0.367 nan 8.380 nan 0.000 0.514 119 A N 1.538 124.341 122.820 -0.029 0.000 1.948 119 A HA -0.158 4.177 4.320 0.024 0.000 0.220 119 A C 1.922 179.487 177.584 -0.031 0.000 1.177 119 A CA 1.194 53.217 52.037 -0.023 0.000 0.636 119 A CB -1.034 17.988 19.000 0.035 0.000 0.815 119 A HN 0.649 nan 8.150 nan 0.000 0.449 120 W N 1.137 122.433 121.300 -0.006 0.000 2.364 120 W HA -0.106 4.568 4.660 0.024 0.000 0.281 120 W C 0.841 177.355 176.519 -0.008 0.000 1.219 120 W CA 1.440 58.781 57.345 -0.008 0.000 1.220 120 W CB -0.367 29.088 29.460 -0.008 0.000 1.127 120 W HN 0.446 nan 8.180 nan 0.000 0.556 121 K N 1.689 121.564 120.400 -0.874 0.000 2.726 121 K HA 0.170 4.505 4.320 0.024 0.000 0.209 121 K C 1.071 177.421 176.600 -0.417 0.000 1.082 121 K CA 0.621 56.408 56.287 -0.834 0.000 1.081 121 K CB -0.212 31.433 32.500 -1.425 0.000 0.830 121 K HN 0.075 nan 8.250 nan 0.000 0.470 122 S N -0.287 115.258 115.700 -0.259 0.000 2.496 122 S HA 0.030 4.514 4.470 0.024 0.000 0.224 122 S C 0.394 174.932 174.600 -0.102 0.000 0.996 122 S CA 0.093 58.201 58.200 -0.153 0.000 0.927 122 S CB -0.111 63.029 63.200 -0.099 0.000 0.774 122 S HN 0.240 nan 8.310 nan 0.000 0.524 123 T N 2.480 116.980 114.554 -0.091 0.000 2.840 123 T HA 0.582 4.947 4.350 0.024 0.000 0.287 123 T C -0.645 174.029 174.700 -0.042 0.000 0.991 123 T CA -0.624 61.446 62.100 -0.050 0.000 0.964 123 T CB 1.538 70.383 68.868 -0.038 0.000 0.954 123 T HN 0.183 nan 8.240 nan 0.000 0.438 124 L N 2.698 123.922 121.223 0.000 0.000 2.379 124 L HA 0.799 5.153 4.340 0.024 0.000 0.269 124 L C -0.079 176.765 176.870 -0.043 0.000 1.084 124 L CA -0.995 53.853 54.840 0.014 0.000 0.802 124 L CB 1.471 43.611 42.059 0.134 0.000 1.175 124 L HN 0.333 nan 8.230 nan 0.000 0.448 125 V N 1.088 120.856 119.914 -0.243 0.000 2.823 125 V HA 0.988 5.122 4.120 0.024 0.000 0.312 125 V C -0.181 175.318 176.094 -0.993 0.000 1.072 125 V CA 0.134 62.127 62.300 -0.512 0.000 0.937 125 V CB 1.836 33.478 31.823 -0.302 0.000 1.013 125 V HN 0.876 nan 8.190 nan 0.000 0.430 126 G N 3.675 111.493 108.800 -1.636 0.000 2.554 126 G HA2 0.663 4.638 3.960 0.024 0.000 0.306 126 G HA3 0.663 4.638 3.960 0.024 0.000 0.306 126 G C -1.666 172.486 174.900 -1.248 0.000 1.320 126 G CA -0.180 43.952 45.100 -1.613 0.000 0.800 126 G HN 1.586 nan 8.290 nan 0.000 0.481 127 H N -1.519 117.179 119.070 -0.621 0.000 2.894 127 H HA 0.810 5.377 4.556 0.018 0.000 0.367 127 H C -1.927 173.518 175.328 0.196 0.000 1.144 127 H CA -0.954 54.997 56.048 -0.162 0.000 1.180 127 H CB 2.671 32.366 29.762 -0.112 0.000 1.758 127 H HN 0.322 nan 8.280 nan 0.000 0.541 128 D N 1.537 122.160 120.400 0.371 0.000 2.819 128 D HA 0.392 5.046 4.640 0.024 0.000 0.232 128 D C -0.749 175.654 176.300 0.171 0.000 1.160 128 D CA -0.496 53.652 54.000 0.247 0.000 0.858 128 D CB 2.540 43.539 40.800 0.331 0.000 1.610 128 D HN 0.652 nan 8.370 nan 0.000 0.481 129 T N 1.560 116.117 114.554 0.005 0.000 2.792 129 T HA 0.526 4.890 4.350 0.024 0.000 0.280 129 T C -0.642 174.022 174.700 -0.060 0.000 0.990 129 T CA -0.422 61.730 62.100 0.086 0.000 0.960 129 T CB 0.361 69.307 68.868 0.130 0.000 0.939 129 T HN 0.062 nan 8.240 nan 0.000 0.439 130 F N 2.254 122.354 119.950 0.249 0.000 2.469 130 F HA 0.660 5.206 4.527 0.030 0.000 0.332 130 F C 1.041 177.137 175.800 0.494 0.000 1.103 130 F CA -0.642 57.559 58.000 0.335 0.000 0.979 130 F CB 2.068 41.221 39.000 0.256 0.000 1.137 130 F HN 0.563 nan 8.300 nan 0.000 0.463 131 T N -1.524 113.476 114.554 0.743 0.000 2.864 131 T HA 0.414 4.779 4.350 0.024 0.000 0.289 131 T C 0.157 175.165 174.700 0.512 0.000 1.082 131 T CA -0.984 61.499 62.100 0.638 0.000 1.009 131 T CB 1.956 71.033 68.868 0.347 0.000 1.234 131 T HN 0.585 nan 8.240 nan 0.000 0.526 132 K N 0.384 120.868 120.400 0.140 0.000 2.444 132 K HA 0.321 4.655 4.320 0.024 0.000 0.193 132 K C 0.336 177.016 176.600 0.134 0.000 1.024 132 K CA -0.069 56.170 56.287 -0.079 0.000 1.077 132 K CB 0.104 32.407 32.500 -0.329 0.000 0.833 132 K HN 0.364 nan 8.250 nan 0.000 0.517 133 V N 0.000 120.022 119.914 0.180 0.000 2.409 133 V HA 0.000 4.134 4.120 0.024 0.000 0.244 133 V CA 0.000 62.331 62.300 0.052 0.000 1.235 133 V CB 0.000 31.840 31.823 0.029 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556